Molecular dynamics investigation of interfacial mixing behavior in transition metals (Fe, Co, Ni)-Al multilayer system

Abstract

The interface and surface structure of transition metal (TM) (Fe, Co, and Ni) thin film deposited on Al(001) substrate at atomic level were investigated by molecular dynamics simulation. In spite of the low adatom incident energy of 0.1 eV, TM-Al intermixing occurred actively at the surface of Al(001) at room temperature. At the interface region of TM/Al(001), an intermetallic compound was formed and found to be of B2 structure. The Co/Al system showed different layer coverage and pair correlation function characteristics, in comparison with Fe/Al and Ni/Al systems. The different structural and intermixing characteristics at the interface were successfully explained in terms of lattice matching, cohesive energy, and local acceleration effect.